7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one

C12H14N2O — CID 115452146

IUPAC7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
SMILESCc1ccc2c(c1)NC(=O)C1(CC1)CN2
InChIInChI=1S/C12H14N2O/c1-8-2-3-9-10(6-8)14-11(15)12(4-5-12)7-13-9/h2-3,6,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyUKBVAUUHVHIIOU-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.14
Rot. Bonds

About 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one

7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one (PubChem CID 115452146) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
PubChem CID115452146
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
SMILESCc1ccc2c(c1)NC(=O)C1(CC1)CN2
InChIInChI=1S/C12H14N2O/c1-8-2-3-9-10(6-8)14-11(15)12(4-5-12)7-13-9/h2-3,6,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyUKBVAUUHVHIIOU-UHFFFAOYSA-N
XLogP2.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The IUPAC name of 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one (CID 115452146) is 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one.
What is the SMILES notation for 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The canonical SMILES for 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one is Cc1ccc2c(c1)NC(=O)C1(CC1)CN2.
What is the InChIKey of 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
The InChIKey is UKBVAUUHVHIIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-2-3-9-10(6-8)14-11(15)12(4-5-12)7-13-9/h2-3,6,13H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one?
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one has a molecular weight of 202.26 g/mol, XLogP of 2.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one is sourced from PubChem (CID 115452146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).